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Nd2Ho6Er5

Alexandria ALEX

Alex-ID: agm005664566 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Nd2Ho6Er5
Alex-ID
agm005664566
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
833.24
ų
Cell a
3.5658
Å
Cell b
11.6419
Å
Cell c
20.0722
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Ho6Er5
Nd
4.00 · 15.4%
Ho
12.00 · 46.2%
Er
10.00 · 38.5%

Energy & Stability

Energy above hull
0.1073
eV/atom
Formation energy
0.1024
eV/atom
Corrected total energy
-116.9982
eV
Raw total energy
-116.9982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.4504
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

Nd3(Ho2Er)2 HoEr5 Nd2Ho7

Computed at

2023-06-20 06:39:40.695655

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005664566).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005664566
data_agm005664566
_cell_length_a     3.56575
_cell_length_b     11.64190
_cell_length_c     20.07219
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       833.23936
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Nd1 Nd 0.00000 0.33409 0.28457 1.00000
  Nd2 Nd 0.00000 0.66591 0.71543 1.00000
  Nd3 Nd 0.00000 0.83409 0.21543 1.00000
  Nd4 Nd 0.00000 0.16591 0.78457 1.00000
  Ho1 Ho 0.00000 0.08008 0.36591 1.00000
  Ho2 Ho 0.00000 0.91992 0.63409 1.00000
  Ho3 Ho 0.00000 0.58008 0.13409 1.00000
  Ho4 Ho 0.00000 0.41992 0.86591 1.00000
  Ho5 Ho 0.50000 0.32240 0.12666 1.00000
  Ho6 Ho 0.50000 0.67760 0.87334 1.00000
  Ho7 Ho 0.50000 0.82240 0.37334 1.00000
  Ho8 Ho 0.50000 0.17760 0.62666 1.00000
  Ho9 Ho 0.00000 0.55859 0.42183 1.00000
  Ho10 Ho 0.00000 0.44141 0.57817 1.00000
  Ho11 Ho 0.00000 0.05859 0.07817 1.00000
  Ho12 Ho 0.00000 0.94141 0.92183 1.00000
  Er1 Er 0.50000 0.30036 0.44914 1.00000
  Er2 Er 0.50000 0.69964 0.55086 1.00000
  Er3 Er 0.50000 0.80036 0.05086 1.00000
  Er4 Er 0.50000 0.19964 0.94914 1.00000
  Er5 Er 0.50000 0.59415 0.27759 1.00000
  Er6 Er 0.50000 0.40585 0.72241 1.00000
  Er7 Er 0.50000 0.09415 0.22241 1.00000
  Er8 Er 0.50000 0.90585 0.77759 1.00000
  Er9 Er 0.50000 0.50000 0.00000 1.00000
  Er10 Er 0.50000 0.00000 0.50000 1.00000
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